3-(aminomethyl)-4-(4-bromo-3-methylphenyl)-6-methyl-1,4-diazepan-2-one

C14H20BrN3O — CID 84607013

IUPAC3-(aminomethyl)-4-(4-bromo-3-methylphenyl)-6-methyl-1,4-diazepan-2-one
SMILESCc1cc(N2CC(C)CNC(=O)C2CN)ccc1Br
InChIInChI=1S/C14H20BrN3O/c1-9-7-17-14(19)13(6-16)18(8-9)11-3-4-12(15)10(2)5-11/h3-5,9,13H,6-8,16H2,1-2H3,(H,17,19)
InChIKeyCMWOMAJMPCNXQZ-UHFFFAOYSA-N
MW326.24 g/mol
LogP1.66
Rot. Bonds2

About 3-(aminomethyl)-4-(4-bromo-3-methylphenyl)-6-methyl-1,4-diazepan-2-one

3-(aminomethyl)-4-(4-bromo-3-methylphenyl)-6-methyl-1,4-diazepan-2-one (PubChem CID 84607013) has the molecular formula C14H20BrN3O and a molecular weight of 326.24 g/mol. Its IUPAC name is 3-(aminomethyl)-4-(4-bromo-3-methylphenyl)-6-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name3-(aminomethyl)-4-(4-bromo-3-methylphenyl)-6-methyl-1,4-diazepan-2-one
PubChem CID84607013
Molecular FormulaC14H20BrN3O
Molecular Weight326.24 g/mol
Exact Mass325.08
IUPAC Name3-(aminomethyl)-4-(4-bromo-3-methylphenyl)-6-methyl-1,4-diazepan-2-one
SMILESCc1cc(N2CC(C)CNC(=O)C2CN)ccc1Br
InChIInChI=1S/C14H20BrN3O/c1-9-7-17-14(19)13(6-16)18(8-9)11-3-4-12(15)10(2)5-11/h3-5,9,13H,6-8,16H2,1-2H3,(H,17,19)
InChIKeyCMWOMAJMPCNXQZ-UHFFFAOYSA-N
XLogP1.66
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.24
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(aminomethyl)-4-(4-bromo-2-methylphenyl)-6-methyl-1,4-diazepan-2-one
CID 84607012
2-[1-(4-bromo-3-methylphenyl)-6-methyl-3-oxopiperazin-2-yl]acetonitrile
CID 84604822
3-(aminomethyl)-4-(4-bromo-3-methylphenyl)-1-methyl-1,4-diazepan-2-one
CID 84606981
1-(4-bromo-3-methylphenyl)-6-ethylpiperazine-2,5-dione
CID 64962294
3-(2-aminoethyl)-4-(3-bromo-4-methylphenyl)-5-methylpiperazin-2-one
CID 84606875
2-[1-(3-bromo-4-methylphenyl)-5-methyl-3-oxopiperazin-2-yl]acetonitrile
CID 84604826
[1-(4-bromo-3-methylphenyl)-4,6-dimethyl-1,4-diazepan-2-yl]methanol
CID 84608323
(4S)-4-amino-1-(4-bromo-3-methylphenyl)pyrrolidin-2-one
CID 93094958
6-(aminomethyl)-3-(4-bromo-3-methylphenyl)-1,3-oxazinan-2-one
CID 117010789
10-(4-bromo-3-methylphenyl)-4,10-diazatricyclo[5.2.1.02,6]decane-3,5-dione
CID 142660493
2-[1-(3-bromo-4-methylphenyl)-4,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile
CID 84610682
2-(4-bromo-3-methylphenyl)-2-(3,4-dimethylpyrrolidin-1-yl)ethanamine
CID 79188495

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-(4-bromo-3-methylphenyl)-6-methyl-1,4-diazepan-2-one?
The IUPAC name of 3-(aminomethyl)-4-(4-bromo-3-methylphenyl)-6-methyl-1,4-diazepan-2-one (CID 84607013) is 3-(aminomethyl)-4-(4-bromo-3-methylphenyl)-6-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 3-(aminomethyl)-4-(4-bromo-3-methylphenyl)-6-methyl-1,4-diazepan-2-one?
The canonical SMILES for 3-(aminomethyl)-4-(4-bromo-3-methylphenyl)-6-methyl-1,4-diazepan-2-one is Cc1cc(N2CC(C)CNC(=O)C2CN)ccc1Br.
What is the InChIKey of 3-(aminomethyl)-4-(4-bromo-3-methylphenyl)-6-methyl-1,4-diazepan-2-one?
The InChIKey is CMWOMAJMPCNXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O/c1-9-7-17-14(19)13(6-16)18(8-9)11-3-4-12(15)10(2)5-11/h3-5,9,13H,6-8,16H2,1-2H3,(H,17,19).
What are the key properties of 3-(aminomethyl)-4-(4-bromo-3-methylphenyl)-6-methyl-1,4-diazepan-2-one?
3-(aminomethyl)-4-(4-bromo-3-methylphenyl)-6-methyl-1,4-diazepan-2-one has a molecular weight of 326.24 g/mol, XLogP of 1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-(4-bromo-3-methylphenyl)-6-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 84607013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).